4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine

C21H24N6S — CID 162521119

IUPAC4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cccc(SN3CCCC3)c2)nc1Nc1cccc(N)c1
InChIInChI=1S/C21H24N6S/c1-15-14-23-21(26-20(15)24-17-7-4-6-16(22)12-17)25-18-8-5-9-19(13-18)28-27-10-2-3-11-27/h4-9,12-14H,2-3,10-11,22H2,1H3,(H2,23,24,25,26)
InChIKeyFFPUDKBGGGDWDV-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.96
Rot. Bonds6

About 4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine

4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine (PubChem CID 162521119) has the molecular formula C21H24N6S and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine
PubChem CID162521119
Molecular FormulaC21H24N6S
Molecular Weight392.53 g/mol
Exact Mass392.18
IUPAC Name4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cccc(SN3CCCC3)c2)nc1Nc1cccc(N)c1
InChIInChI=1S/C21H24N6S/c1-15-14-23-21(26-20(15)24-17-7-4-6-16(22)12-17)25-18-8-5-9-19(13-18)28-27-10-2-3-11-27/h4-9,12-14H,2-3,10-11,22H2,1H3,(H2,23,24,25,26)
InChIKeyFFPUDKBGGGDWDV-UHFFFAOYSA-N
XLogP4.96
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine
CID 166899433
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 58412722
4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 163280558
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]pyrimidin-4-amine
CID 145207967
5-methyl-4-N-(3-methyl-2,3-dihydro-1H-inden-5-yl)-2-N-phenylpyrimidine-2,4-diamine
CID 59777611
3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190596
4-N,5-dimethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;ethane
CID 91476448
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
N-(3-ethoxyphenyl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 80905291

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine (CID 162521119) is 4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2cccc(SN3CCCC3)c2)nc1Nc1cccc(N)c1.
What is the InChIKey of 4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine?
The InChIKey is FFPUDKBGGGDWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6S/c1-15-14-23-21(26-20(15)24-17-7-4-6-16(22)12-17)25-18-8-5-9-19(13-18)28-27-10-2-3-11-27/h4-9,12-14H,2-3,10-11,22H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine?
4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine has a molecular weight of 392.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminophenyl)-5-methyl-2-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 162521119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).